ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

C13H18N4O3 — CID 103106187

IUPACethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ncoc1C
InChIInChI=1S/C13H18N4O3/c1-4-6-11-12(13(18)19-5-2)15-16-17(11)7-10-9(3)20-8-14-10/h8H,4-7H2,1-3H3
InChIKeyPXASXONYTDRYPR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.75
Rot. Bonds6

About ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103106187) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103106187
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ncoc1C
InChIInChI=1S/C13H18N4O3/c1-4-6-11-12(13(18)19-5-2)15-16-17(11)7-10-9(3)20-8-14-10/h8H,4-7H2,1-3H3
InChIKeyPXASXONYTDRYPR-UHFFFAOYSA-N
XLogP1.75
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103112684
ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106126
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
CID 103106072
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (CID 103106187) is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1Cc1ncoc1C.
What is the InChIKey of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is PXASXONYTDRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-6-11-12(13(18)19-5-2)15-16-17(11)7-10-9(3)20-8-14-10/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).